4-[(5-ethylpyridin-2-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 495846
• Molecular Formular: C22H24N2O2S
• Molecular Mass: 380.50316
• Monoisotopic Mass: 380.15584902
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C22H24N2O2S/c1-3-16-5-6-19(23-12-16)14-24-8-9-26-22-18(13-24)10-17(11-20(22)25)21-7-4-15(2)27-21/h4-7,10-12,25H,3,8-9,13-14H2,1-2H3
• InChIKey: VIFLSVRVANWPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-ethylpyridin-2-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(5-ethylpyridin-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(5-ethylpyridin-2-yl)methyl]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.52261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4105606
• LogD (pH = 7.4): 4.8838644
• Log P: 4.898378
• Molar Refractivity: 109.7339 cm^3
• Polarizability: 43.442028 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.63
• LOG S: -2.77
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4